CID 113068

63148-77-6

Structural Information

Molecular Formula
C21H24N4O8S3
SMILES
CC(C)(C)NS(=O)(=O)C1=C(C2=C(C(=CC=C2)NS(=O)(=O)C)C(=C1)N=NC3=CC=C(C=C3)S(=O)(=O)O)O
InChI
InChI=1S/C21H24N4O8S3/c1-21(2,3)25-35(29,30)18-12-17(23-22-13-8-10-14(11-9-13)36(31,32)33)19-15(20(18)26)6-5-7-16(19)24-34(4,27)28/h5-12,24-26H,1-4H3,(H,31,32,33)
InChIKey
XFRJLKYCTFMGRC-UHFFFAOYSA-N
Compound name
4-[[3-(tert-butylsulfamoyl)-4-hydroxy-8-(methanesulfonamido)naphthalen-1-yl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.0756 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.08288 221.5
[M+Na]+ 579.06482 226.3
[M+NH4]+ 574.10942 223.0
[M+K]+ 595.03876 220.5
[M-H]- 555.06832 221.4
[M+Na-2H]- 577.05027 226.0
[M]+ 556.07505 223.1
[M]- 556.07615 223.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.